LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d)
  using 1 OpenMP thread(s) per MPI task
units           metal
atom_style      atomic
boundary        p p p

lattice diamond 5.4309
Lattice spacing in x,y,z = 5.4309 5.4309 5.4309
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (54.309 54.309 54.309)
  1 by 1 by 1 MPI processor grid
mass 1 28.0855
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
  create_atoms CPU = 0.001 seconds

pair_style      sw
pair_coeff      * * Si.sw Si
Reading sw potential file Si.sw with DATE: 2007-06-11

neighbor        2.0 bin
neigh_modify    every 5 delay 0 check yes

fix             1 all nve
fix             twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 set 1000.0 # outfile 100 T_out.txt

compute         pe all pe/atom
compute         ke all ke/atom

timestep        0.0001
thermo          100

thermo_style    custom step temp etotal f_twotemp[1] f_twotemp[2]
                thermo_modify format float "%20.16g"

run             1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025

@article{Pisarev2014,
author = {Pisarev, V. V. and Starikov, S. V.},
title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.},
journal = {J.~Phys.\ Condens.\ Matter},
volume = {26},
number = {47},
pages = {475401},
year = {2014}
}

@article{Norman2013,
author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},
title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},
journal = {Contrib.\ Plasma Phys.},
number = {2},
volume = {53},
pages = {129--139},
year = {2013}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 5 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair sw, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes
   Step          Temp          TotEng      f_twotemp[1]   f_twotemp[2] 
         0                     0   -34692.79996100604   -52.79390940511979                    0
       100     1.255921182965094   -34691.22889627319   -54.38067722556279 0.004868249873095404
       200     1.858362347834853    -34689.5405389424   -56.09419523244324  0.01649190747838086
       300     2.581575104085017    -34687.9650112138   -57.69350558275053  0.01683584513983131
       400      3.47533128765632    -34686.2796683925   -59.40465113478642 0.005727647825729662
       500     4.080137293185865   -34684.25857873315   -61.46449138661911 0.005828121949923951
       600     4.816104423494803   -34682.51412688349   -63.25804498666959  0.02397283419020746
       700     5.937291156573137   -34680.64941595491   -65.17152689673857  0.02604017750117964
       800     6.487028971399661   -34678.87151939966   -66.99420300650799 0.009720189851817886
       900     7.461479797687167   -34677.29259652842   -68.63442522233655  0.02576822683306545
      1000     8.696444335455215   -34675.39247806347   -70.59264558122587   0.0147252863003017
Loop time of 5.11497 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.689 ns/day, 14.208 hours/ns, 195.505 timesteps/s, 1.564 Matom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3498     | 4.3498     | 4.3498     |   0.0 | 85.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037981   | 0.037981   | 0.037981   |   0.0 |  0.74
Output  | 0.0025641  | 0.0025641  | 0.0025641  |   0.0 |  0.05
Modify  | 0.71279    | 0.71279    | 0.71279    |   0.0 | 13.94
Other   |            | 0.01179    |            |       |  0.23

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272000 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:05
